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Solifenacin
CAS: 242478-37-1 | C23H26N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
242478-37-1
Molecular Formula:
C23H26N2O2
Molecular Mass:
362.47 g/mol
Names and Synonyms:
Solifenacin
(R)-Quinuclidin-3-yl) (S)-1-phenyl-3,4-dihydroisoquinoline-2(1H)-carboxylate
(+)-Solifenacin
2(1H)-Isoquinolinecarboxylic acid, 3,4-dihydro-1-phenyl-, (3R)-1-azabicyclo[2.2.2]oct-3-yl ester, (1S)-
Solifenacin
YM 905
Soliten
Identifiers:
SMILES:
O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1
InChI:
InChI=1S/C23H26N2O2/c26-23(27-21-16-24-13-10-18(21)11-14-24)25-15-12-17-6-4-5-9-20(17)22(25)19-7-2-1-3-8-19/h1-9,18,21-22H,10-16H2/t21-,22-/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 362.47 g/mol | CAS Common Chemistry |
| 362.47300000000007 g/mol | RDKit | |
| 362.199428072 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1CN2CCC1CC2)N3CCC=4C=CC=CC4C3C=5C=CC=CC5 | CAS Common Chemistry |
| InChI | InChI=1S/C23H26N2O2/c26-23(27-21-16-24-13-10-18(21)11-14-24)25-15-12-17-6-4-5-9-20(17)22(25)19-7-2-1-3-8-19/h1-9,18,21-22H,10-16H2/t21-,22-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FBOUYBDGKBSUES-VXKWHMMOSA-N | CAS Common Chemistry |
| Name | Solifenacin | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 32.78 Ų | RDKit |
| LogP | 3.864900000000003 | RDKit |
| Molar Refractivity | 104.57000000000005 | RDKit |
